N-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide

• ChemBase编号: 546734
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)CC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)Cn1ccnc1c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H26N4O2/c1-15(24)21-18-5-3-17(4-6-18)19-20-8-10-23(19)14-16-7-9-22(13-16)11-12-25-2/h3-6,8,10,16H,7,9,11-14H2,1-2H3,(H,21,24)
• InChIKey: NRMHZIQASALSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}imidazol-2-yl)phenyl]acetamide
• 别名: N-[4-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.006126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4955025
• LogD (pH = 7.4): -0.80361813
• Log P: 1.3783519
• 摩尔折射率: 110.4869 cm^3
• 极化性: 38.42616 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7